2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide

C22H32N4O4 — CID 123334961

IUPAC2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide
SMILES[C-]#[N+]C1CC2CC2N1C(=O)C(NC(=O)C(N)C(C)O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H32N4O4/c1-11(27)17(23)19(28)25-18(20(29)26-15-4-14(15)5-16(26)24-2)21-6-12-3-13(7-21)9-22(30,8-12)10-21/h11-18,27,30H,3-10,23H2,1H3,(H,25,28)
InChIKeyPXHCWNQXQPLUNV-UHFFFAOYSA-N
MW416.52 g/mol
LogP0.38
Rot. Bonds5

About 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide

2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide (PubChem CID 123334961) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide
PubChem CID123334961
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide
SMILES[C-]#[N+]C1CC2CC2N1C(=O)C(NC(=O)C(N)C(C)O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H32N4O4/c1-11(27)17(23)19(28)25-18(20(29)26-15-4-14(15)5-16(26)24-2)21-6-12-3-13(7-21)9-22(30,8-12)10-21/h11-18,27,30H,3-10,23H2,1H3,(H,25,28)
InChIKeyPXHCWNQXQPLUNV-UHFFFAOYSA-N
XLogP0.38
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?
The IUPAC name of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide (CID 123334961) is 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide.
What is the SMILES notation for 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?
The canonical SMILES for 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide is [C-]#[N+]C1CC2CC2N1C(=O)C(NC(=O)C(N)C(C)O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?
The InChIKey is PXHCWNQXQPLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-11(27)17(23)19(28)25-18(20(29)26-15-4-14(15)5-16(26)24-2)21-6-12-3-13(7-21)9-22(30,8-12)10-21/h11-18,27,30H,3-10,23H2,1H3,(H,25,28).
What are the key properties of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?
2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide has a molecular weight of 416.52 g/mol, XLogP of 0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 123334961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).